Monte Carlo and Modified Tanford−Kirkwood Results for Macromolecular Electrostatics Calculations

The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. B 2006-05, Vol.110 (17), p.8832-8839
Main Authors: Jurado de Carvalho, Sidney, Ghiotto, Renato Carlos Tonin, Barroso da Silva, Fernando Luís
Format: Article
Language:English
Subjects:
Macromolecular Substances - chemistry
Models, Theoretical
Monte Carlo Method
Static Electricity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The understanding of electrostatic interactions is an essential aspect of the complex correlation between structure and function of biological macromolecules. It is also important in protein engineering and design. Theoretical studies of such interactions are predominantly done within the framework of Debye−Hückel theory. A classical example is the Tanford−Kirkwood (TK) model. Besides other limitations, this model assumes an infinitesimally small macromolecule concentration. By comparison to Monte Carlo (MC) simulations, it is shown that TK predictions for the shifts in ion binding constants upon addition of salt become less reliable even at moderately macromolecular concentrations. A simple modification based on colloidal literature is suggested to the TK scheme. The modified TK models suggested here satisfactorily predict MC and experimental shifts in the calcium binding constant as a function of protein concentration for the calbindin D9k mutant and calmodulin.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp054891e